2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-N-{3-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}acetamide

• ChemBase编号: 492826
• 分子式: C15H18N8O
• 平均质量: 326.35642
• 单一同位素质量: 326.16035724
• SMILES: n1(c(nnn1)N)CC(=O)Nc1n(nc(c1)C)Cc1cc(ccc1)C
• Canonical SMILES: O=C(Nc1cc(nn1Cc1cccc(c1)C)C)Cn1nnnc1N
• InChI: InChI=1S/C15H18N8O/c1-10-4-3-5-12(6-10)8-22-13(7-11(2)19-22)17-14(24)9-23-15(16)18-20-21-23/h3-7H,8-9H2,1-2H3,(H,17,24)(H2,16,18,21)
• InChIKey: UBDNZGBTZDKNGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-N-{3-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}acetamide
• IUPAC传统名: 2-(5-amino-1,2,3,4-tetrazol-1-yl)-N-{5-methyl-2-[(3-methylphenyl)methyl]pyrazol-3-yl}acetamide
• 别名: 2-(5-amino-1H-tetrazol-1-yl)-N-[3-methyl-1-(3-methylbenzyl)-1H-pyrazol-5-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.009141
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0061718
• LogD (pH = 7.4): 1.0067285
• Log P: 1.0067368
• 摩尔折射率: 114.4722 cm^3
• 极化性: 32.74418 Å^3
• 极化表面积: 116.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.31
• LOG S: -2.69
• 极化表面积: 116.54 Å^2
• 可自由旋转的化学键: 5